GitHub - tadaskluonis/protFIX: Diffusion based inpainting of missing protein structure with user-provided sequence.

Setup (not tested)

Clone and enter protFIX repository:

git clone https://github.com/profdocpizza/protFIX.git
cd protFIX

Recreate and activate protfix conda environment (Cython must be installed before ampal):

conda create -n protfix  python=3.8.18
conda activate protfix
pip install Cython
conda env update -f config/environment.yml
conda activate protfix

Install RFdiffusion on your system and update install path to config/config.yaml.
Populate tasks.yaml with your protein information that needs to be fixed.
Run protFIX.py to diffuse the missing bits with rfdiffusion inpaint_str feature and pack the residue atoms.
Download Scwrl4 and install it. Then add your Scwrl4 installation folder to PATH.
```
echo 'export PATH="$PATH:/path/to/your/Scwrl4"'>> ~/.bashrc
```